拓扑学得不错..键张力太大了吧

撑死都不稳定

第一个绝对不可能

*** Physical Property Report Generated By CS ChemProp ***
************************************************************************ Estimation of logarithm of Partition Coefficient [n-Octanol/Water] Log(p)************************************************************************
Log(p)........: 1.44St..deviation.: 0.47by Crippen's fragmentation: J.Chem.Inf.Comput.Sci.,27,21(1987).
Log(p)........: 1.31St..deviation.: 0.49by Viswanadhan's fragmentation: J.Chem.Inf.Comput.Sci.,29,163(1989).
Estimation using Broto's fragmentation methodLog(p)........: 2.22St..deviation.: 0.17by Broto's method: Eur.J.Med.Chem.- Chim.Theor.,19,71(1984).
************************************************************************ Estimation of Molar Refractivity************************************************************************
MR............: 23.00 [cm.cm.cm/mol]St..deviation.: 1.27by Crippen's fragmentation: J.Chem.Inf.Comput.Sci.,27,21(1987).
MR............: 23.64 [cm.cm.cm/mol]St..deviation.: 0.77by Viswanadhan's fragmentation: J.Chem.Inf.Comput.Sci.,29,163(1989).
************************************************************************Estimation of Henry's Constant (H)************************************************************************
1. method: H = -0.307 log[unitless] Estimation of mean error..: 0.0620
2. method: H = 0.0517 log[unitless] Estimation of mean error..: 0.200
************************************************************************ Estimation of the Boiling and Freezing points.************************************************************************
Normal Boiling Point [p=1atm]: 331.30 [K]Standard Error: 20.400 [K]Joback fragmentation method modified by S.E. Stein
Normal Boiling Point [p=1atm]: 349.44 [K]Standard Error: Error was not estimated.Joback fragmentation method
Freezing Point [p=1atm]: 273.30 [K]Standard Error: 25.000 [K]Joback fragmentation method
************************************************************************ Estimation of the Critical properties.************************************************************************
Critical Temperature: 527.24 [K]Standard Error: Error was not estimated.Joback fragmentation method
Critical Pressure: 54.385 [bar] Standard Error: Error was not estimated.Joback fragmentation method
Critical Volume: 263.50 [cm.cm.cm/mol] Standard Error: Error was not estimated.Joback fragmentation method
************************************************************************Estimation of the Thermodynamics properties************************************************************************
Heat of Formation [T=298.15K, p=1atm]: 120.53 [kJ/mol]Standard Error: Error was not estimated.Joback fragmentation method
Gibbs Energy [T=298.15K, p=1atm]: 214.92 [kJ/mol]Standard Error: Error was not estimated.Joback fragmentation method
Ideal gas thermal capacity for T= 298.15 [K] and p=1atm: 83.550 [J/(mol.K)]Standard Error: Error was not estimated.Joback fragmentation method
和第一个化合物有关的数据